Molecule

ID:104057

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₃
Molecular Mass
416.63646
Exact Mass
416.32904527
Charge
0
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3
InChIKey
GMRQFYUYWCNGIN-UHFFFAOYSA-N
Canonic Smiles
OC1CC(O)C(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(CCCC(O)(C)C)C)C)/C1
Isomeric Smiles
CC(CCCC(C)(C)O)C1CCC2/C(=C\C=C/3\CC(O)CC(O)C3=C)/CCCC12C
Calculated Properties
JChem
Acid pKa
14.392874
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.350741
LogD (pH = 7.4)
4.350741
Log P
4.350741
Molar Refractivity
126.5325
Polarizability
49.421616
Polar Surface Area
60.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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